1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate

C14H26O4S2 — CID 87208268

IUPAC1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate
SMILESCCCC(OC(=O)CCC(C)S)OC(=O)CCC(C)S
InChIInChI=1S/C14H26O4S2/c1-4-5-14(17-12(15)8-6-10(2)19)18-13(16)9-7-11(3)20/h10-11,14,19-20H,4-9H2,1-3H3
InChIKeyPESCXBALTVVUFX-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.40
Rot. Bonds10

About 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate

1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate (PubChem CID 87208268) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate.

Molecular Properties

Compound Name1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate
PubChem CID87208268
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Name1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate
SMILESCCCC(OC(=O)CCC(C)S)OC(=O)CCC(C)S
InChIInChI=1S/C14H26O4S2/c1-4-5-14(17-12(15)8-6-10(2)19)18-13(16)9-7-11(3)20/h10-11,14,19-20H,4-9H2,1-3H3
InChIKeyPESCXBALTVVUFX-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87175182
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
1-decanoyloxybutyl decanoate
CID 141030652
1-acetyloxybutyl hexanoate
CID 57134714
1-methoxybutyl 3-sulfanylpropanoate
CID 21275999
1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate
CID 87208310
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-icosanoyloxydodecyl icosanoate
CID 121388091

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate?
The IUPAC name of 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate (CID 87208268) is 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate.
What is the SMILES notation for 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate?
The canonical SMILES for 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate is CCCC(OC(=O)CCC(C)S)OC(=O)CCC(C)S.
What is the InChIKey of 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate?
The InChIKey is PESCXBALTVVUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-4-5-14(17-12(15)8-6-10(2)19)18-13(16)9-7-11(3)20/h10-11,14,19-20H,4-9H2,1-3H3.
What are the key properties of 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate?
1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate has a molecular weight of 322.49 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate is sourced from PubChem (CID 87208268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).